5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[3-nitro-4-(phenylsulfanylamino)phenyl]sulfonylamino]cyclohexa-2,4-dien-1-yl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide

C41H40FN7O5S2 — CID 135266295

IUPAC5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[3-nitro-4-(phenylsulfanylamino)phenyl]sulfonylamino]cyclohexa-2,4-dien-1-yl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)c(-c2cccc(N3CCN(C4C=CC(NS(=O)(=O)c5ccc(NSc6ccccc6)c([N+](=O)[O-])c5)=CC4)CC3)c2)c(-c2ccc(F)cc2)n1C
InChIInChI=1S/C41H40FN7O5S2/c1-27-38(41(43)50)39(40(46(27)2)28-11-13-30(42)14-12-28)29-7-6-8-33(25-29)48-23-21-47(22-24-48)32-17-15-31(16-18-32)45-56(53,54)35-19-20-36(37(26-35)49(51)52)44-55-34-9-4-3-5-10-34/h3-17,19-20,25-26,32,44-45H,18,21-24H2,1-2H3,(H2,43,50)
InChIKeyRXIYPOBIJKRTBM-UHFFFAOYSA-N
MW793.95 g/mol
LogP7.25
Rot. Bonds12

About 5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[3-nitro-4-(phenylsulfanylamino)phenyl]sulfonylamino]cyclohexa-2,4-dien-1-yl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide

5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[3-nitro-4-(phenylsulfanylamino)phenyl]sulfonylamino]cyclohexa-2,4-dien-1-yl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide (PubChem CID 135266295) has the molecular formula C41H40FN7O5S2 and a molecular weight of 793.95 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[3-nitro-4-(phenylsulfanylamino)phenyl]sulfonylamino]cyclohexa-2,4-dien-1-yl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[3-nitro-4-(phenylsulfanylamino)phenyl]sulfonylamino]cyclohexa-2,4-dien-1-yl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide
PubChem CID135266295
Molecular FormulaC41H40FN7O5S2
Molecular Weight793.95 g/mol
Exact Mass793.25
IUPAC Name5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[3-nitro-4-(phenylsulfanylamino)phenyl]sulfonylamino]cyclohexa-2,4-dien-1-yl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)c(-c2cccc(N3CCN(C4C=CC(NS(=O)(=O)c5ccc(NSc6ccccc6)c([N+](=O)[O-])c5)=CC4)CC3)c2)c(-c2ccc(F)cc2)n1C
InChIInChI=1S/C41H40FN7O5S2/c1-27-38(41(43)50)39(40(46(27)2)28-11-13-30(42)14-12-28)29-7-6-8-33(25-29)48-23-21-47(22-24-48)32-17-15-31(16-18-32)45-56(53,54)35-19-20-36(37(26-35)49(51)52)44-55-34-9-4-3-5-10-34/h3-17,19-20,25-26,32,44-45H,18,21-24H2,1-2H3,(H2,43,50)
InChIKeyRXIYPOBIJKRTBM-UHFFFAOYSA-N
XLogP7.25
TPSA155.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.95
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[3-nitro-4-(phenylsulfanylamino)phenyl]sulfonylamino]cyclohexa-2,4-dien-1-yl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[3-nitro-4-(phenylsulfanylamino)phenyl]sulfonylamino]cyclohexa-2,4-dien-1-yl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide (CID 135266295) is 5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[3-nitro-4-(phenylsulfanylamino)phenyl]sulfonylamino]cyclohexa-2,4-dien-1-yl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[3-nitro-4-(phenylsulfanylamino)phenyl]sulfonylamino]cyclohexa-2,4-dien-1-yl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[3-nitro-4-(phenylsulfanylamino)phenyl]sulfonylamino]cyclohexa-2,4-dien-1-yl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide is Cc1c(C(N)=O)c(-c2cccc(N3CCN(C4C=CC(NS(=O)(=O)c5ccc(NSc6ccccc6)c([N+](=O)[O-])c5)=CC4)CC3)c2)c(-c2ccc(F)cc2)n1C.
What is the InChIKey of 5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[3-nitro-4-(phenylsulfanylamino)phenyl]sulfonylamino]cyclohexa-2,4-dien-1-yl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide?
The InChIKey is RXIYPOBIJKRTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40FN7O5S2/c1-27-38(41(43)50)39(40(46(27)2)28-11-13-30(42)14-12-28)29-7-6-8-33(25-29)48-23-21-47(22-24-48)32-17-15-31(16-18-32)45-56(53,54)35-19-20-36(37(26-35)49(51)52)44-55-34-9-4-3-5-10-34/h3-17,19-20,25-26,32,44-45H,18,21-24H2,1-2H3,(H2,43,50).
What are the key properties of 5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[3-nitro-4-(phenylsulfanylamino)phenyl]sulfonylamino]cyclohexa-2,4-dien-1-yl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide?
5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[3-nitro-4-(phenylsulfanylamino)phenyl]sulfonylamino]cyclohexa-2,4-dien-1-yl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide has a molecular weight of 793.95 g/mol, XLogP of 7.25, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[3-nitro-4-(phenylsulfanylamino)phenyl]sulfonylamino]cyclohexa-2,4-dien-1-yl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 135266295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).